Information card for entry 4025821

Structure parameters

• Formula: C18 H19 N3 O5 S3
• Calculated formula: C18 H19 N3 O5 S3
• SMILES: S(=O)(C)C.S=C(SC)C1=C(NC(=O)NC1c1cc(N(=O)=O)ccc1)c1occc1
• Title of publication: Biginelli and Hantzsch-Type Reactions Leading to Highly Functionalized Dihydropyrimidinone, Thiocoumarin, and Pyridopyrimidinone Frameworks via Ring Annulation with β-Oxodithioesters
• Authors of publication: Ganesh Chandra Nandi; Subhasis Samai; Maya Shankar Singh
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7785 - 7795
• a: 8.6327 ± 0.0007 Å
• b: 9.9878 ± 0.0009 Å
• c: 13.1649 ± 0.0012 Å
• α: 69.017 ± 0.008°
• β: 79.403 ± 0.007°
• γ: 83.563 ± 0.007°
• Cell volume: 1040.43 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No